2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid

C12H14N6O6 — CID 165352355

IUPAC2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C=NOCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O6/c1-6-4-18(12(22)15-11(6)21)9-2-7(16-17-13)8(24-9)3-14-23-5-10(19)20/h3-4,7-9H,2,5H2,1H3,(H,19,20)(H,15,21,22)/t7-,8+,9+/m0/s1
InChIKeyHXERFEBLHBKDSH-DJLDLDEBSA-N
MW338.28 g/mol
LogP-0.10
Rot. Bonds6

About 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid

2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid (PubChem CID 165352355) has the molecular formula C12H14N6O6 and a molecular weight of 338.28 g/mol. Its IUPAC name is 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid
PubChem CID165352355
Molecular FormulaC12H14N6O6
Molecular Weight338.28 g/mol
Exact Mass338.10
IUPAC Name2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C=NOCC(=O)O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N6O6/c1-6-4-18(12(22)15-11(6)21)9-2-7(16-17-13)8(24-9)3-14-23-5-10(19)20/h3-4,7-9H,2,5H2,1H3,(H,19,20)(H,15,21,22)/t7-,8+,9+/m0/s1
InChIKeyHXERFEBLHBKDSH-DJLDLDEBSA-N
XLogP-0.10
TPSA171.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
2-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl-phenoxyphosphinic acid
CID 54357590
1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 146077738
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804
N-[[(2R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 21145602
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid (CID 165352355) is 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](C=NOCC(=O)O)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid?
The InChIKey is HXERFEBLHBKDSH-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H14N6O6/c1-6-4-18(12(22)15-11(6)21)9-2-7(16-17-13)8(24-9)3-14-23-5-10(19)20/h3-4,7-9H,2,5H2,1H3,(H,19,20)(H,15,21,22)/t7-,8+,9+/m0/s1.
What are the key properties of 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid?
2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid has a molecular weight of 338.28 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 165352355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).